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Chemical ID: 4033631

Chemical ID:

4033631

Name [?]:

3-(benzo[1,3]dioxol-5-ylmethyl)-1-(4-bromophenyl)-thiourea

SMILES [?]:

c1cc(ccc1NC(=S)NCc2ccc3c(c2)OCO3)Br

InChi [?]:

InChI=1/C15H13BrN2O2S/c16-11-2-4-12(5-3-11)18-15(21)17-8-10-1-6-13-14(7-10)20-9-19-13/h1-7H,8-9H2,(H2,17,18,21)

InChi Info:

AuxInfo=1/1/N:13,2,4,1,5,14,17,11,19,12,3,6,15,16,8,21,10,7,20,18,9/E:(2,3)(4,5)/rA:21nCCCCCCNCSNCCCCCCCOCOBr/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s8;s10;s11;s12;d13;s14;d15;d12s16;s16;s18;s15s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₃BrN₂O₂S
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	9.97775
Area:	509.917
Solvation:	-2.77018
Coulombic:	-42.0433

Bond Count [?]

All:	23
Single:	16
Double:	7
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	365.246
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	3.96
LogP (Chemaxon):	4.33

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value